iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline

C35H28IrN2O-2 — CID 153446971

IUPACiridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline
SMILESCC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H18NO.C15H10N.Ir/c1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-7,9,11,13H,10,12H2,1-2H3;1-7,9-11H;/q2*-1;
InChIKeyGVJIJUHDYCLKOM-UHFFFAOYSA-N
MW684.84 g/mol
LogP8.49
Rot. Bonds3

About iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline

iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline (PubChem CID 153446971) has the molecular formula C35H28IrN2O-2 and a molecular weight of 684.84 g/mol. Its IUPAC name is iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline.

Molecular Properties

Compound Nameiridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline
PubChem CID153446971
Molecular FormulaC35H28IrN2O-2
Molecular Weight684.84 g/mol
Exact Mass685.18
IUPAC Nameiridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline
SMILESCC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C20H18NO.C15H10N.Ir/c1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-7,9,11,13H,10,12H2,1-2H3;1-7,9-11H;/q2*-1;
InChIKeyGVJIJUHDYCLKOM-UHFFFAOYSA-N
XLogP8.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

6,10-dihydroisochromeno[4,3-b]pyridin-10-ide;iridium;1-phenylisoquinoline
CID 153446953
tetrakis(2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide);tetrakis(iridium);1-phenylisoquinoline;3-phenylisoquinoline;2-phenylquinoline;2-pyridin-2-ylindol-1-ide
CID 159708302
bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);4-hydroxypent-3-en-2-one;tris(iridium);8-(2-methylpropyl)-5,6-dihydro-1H-benzo[c]acridin-1-ide;bis(8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide)
CID 157265217
iridium;3-phenyl-6,10-dihydro-2H-isochromeno[4,3-b]pyridine-2,10-diide;yttrium
CID 153447045
1-[1-adamantyl(phenyl)phosphoryl]adamantane;2,4-dimethyl-8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;iridium
CID 164702201
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
CID 59865379
CID 59865379
6,10-dihydroisochromeno[4,3-c]isoquinolin-10-ide;iridium;2-phenylpyridine
CID 153447014
bis(3,4-dimethyl-2-phenylpyridin-1-ium);iridium;1-phenylisoquinoline
CID 160540235
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline
CID 102348703
CID 159114104
CID 159114104

Frequently Asked Questions

What is the IUPAC name of iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline?
The IUPAC name of iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline (CID 153446971) is iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline.
What is the SMILES notation for iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline?
The canonical SMILES for iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline is CC(C)Cc1cccc2nc3c(cc12)OCc1ccc[c-]c1-3.[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline?
The InChIKey is GVJIJUHDYCLKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO.C15H10N.Ir/c1-13(2)10-14-7-5-9-18-17(14)11-19-20(21-18)16-8-4-3-6-15(16)12-22-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3-7,9,11,13H,10,12H2,1-2H3;1-7,9-11H;/q2*-1;.
What are the key properties of iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline?
iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline has a molecular weight of 684.84 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;8-(2-methylpropyl)-1,5-dihydroisochromeno[4,3-b]quinolin-1-ide;1-phenylisoquinoline is sourced from PubChem (CID 153446971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).